Compound Detail
CHEMBL189128
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O=C(c1ccccc1[N+](=O)[O-])c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O
Basic Information
| ChEMBL ID | CHEMBL189128 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNBVLVYZMSESIQ-WEVVVXLNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
428.4
MW (Da)
4.66
ALogP
7
HBA
3
HBD
133.8
PSA (Ų)
0.18
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 4000.0 | nM | 5.4 | Antiviral activity against human immunodeficiency virus type 1 by using MAGI ass... | 16002283 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 70000.0 | nM | 4.16 | In vitro inhibitory concentration against HIV-1 recombinant integrase activity i... | 16002283 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16002283 | 10.1016/j.bmcl.2005.06.036 | Human immunodeficiency virus type 1 reverse transcriptase | 2 |
| 16002283 | 10.1016/j.bmcl.2005.06.036 | Human immunodeficiency virus 1 | 1 |
| 16002283 | 10.1016/j.bmcl.2005.06.036 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine